(4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

C27H30ClN5O2 — CID 176819458

IUPAC(4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCCC(c1ccc(C)c(Cl)c1)N1C[C@H]2COc3c(c4nc(C#N)ccc4n(C)c3=O)N2C[C@H]1CC
InChIInChI=1S/C27H30ClN5O2/c1-5-19-13-33-20(14-32(19)22(6-2)17-8-7-16(3)21(28)11-17)15-35-26-25(33)24-23(31(4)27(26)34)10-9-18(12-29)30-24/h7-11,19-20,22H,5-6,13-15H2,1-4H3/t19-,20+,22?/m1/s1
InChIKeyLCNCSAYKLSWQGX-MFCMXAAESA-N
MW492.02 g/mol
LogP4.58
Rot. Bonds4

About (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

(4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (PubChem CID 176819458) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
PubChem CID176819458
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name(4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCCC(c1ccc(C)c(Cl)c1)N1C[C@H]2COc3c(c4nc(C#N)ccc4n(C)c3=O)N2C[C@H]1CC
InChIInChI=1S/C27H30ClN5O2/c1-5-19-13-33-20(14-32(19)22(6-2)17-8-7-16(3)21(28)11-17)15-35-26-25(33)24-23(31(4)27(26)34)10-9-18(12-29)30-24/h7-11,19-20,22H,5-6,13-15H2,1-4H3/t19-,20+,22?/m1/s1
InChIKeyLCNCSAYKLSWQGX-MFCMXAAESA-N
XLogP4.58
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile with MolForge

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Related Compounds

(4R,7S)-5-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819671
(4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819410
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819455
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1R)-1-(2,4,6-trifluorophenyl)propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819534
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819439
(4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819542
(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819449
(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819528
4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 160888972
4-[(5R)-4-[1-(4-cyclopropylphenyl)propyl]-5-ethyl-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645329
8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466099
8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466609

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The IUPAC name of (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (CID 176819458) is (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.
What is the SMILES notation for (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The canonical SMILES for (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is CCC(c1ccc(C)c(Cl)c1)N1C[C@H]2COc3c(c4nc(C#N)ccc4n(C)c3=O)N2C[C@H]1CC.
What is the InChIKey of (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The InChIKey is LCNCSAYKLSWQGX-MFCMXAAESA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-5-19-13-33-20(14-32(19)22(6-2)17-8-7-16(3)21(28)11-17)15-35-26-25(33)24-23(31(4)27(26)34)10-9-18(12-29)30-24/h7-11,19-20,22H,5-6,13-15H2,1-4H3/t19-,20+,22?/m1/s1.
What are the key properties of (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
(4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile has a molecular weight of 492.02 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is sourced from PubChem (CID 176819458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).